3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol

C13H21BrN2O — CID 114230292

IUPAC3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol
SMILESCNC(C)c1cc(Br)ccc1N(C)CCCO
InChIInChI=1S/C13H21BrN2O/c1-10(15-2)12-9-11(14)5-6-13(12)16(3)7-4-8-17/h5-6,9-10,15,17H,4,7-8H2,1-3H3
InChIKeyOSURCCMVYRKHMF-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.55
Rot. Bonds6

About 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol

3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol (PubChem CID 114230292) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol
PubChem CID114230292
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol
SMILESCNC(C)c1cc(Br)ccc1N(C)CCCO
InChIInChI=1S/C13H21BrN2O/c1-10(15-2)12-9-11(14)5-6-13(12)16(3)7-4-8-17/h5-6,9-10,15,17H,4,7-8H2,1-3H3
InChIKeyOSURCCMVYRKHMF-UHFFFAOYSA-N
XLogP2.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol?
The IUPAC name of 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol (CID 114230292) is 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol?
The canonical SMILES for 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol is CNC(C)c1cc(Br)ccc1N(C)CCCO.
What is the InChIKey of 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol?
The InChIKey is OSURCCMVYRKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-10(15-2)12-9-11(14)5-6-13(12)16(3)7-4-8-17/h5-6,9-10,15,17H,4,7-8H2,1-3H3.
What are the key properties of 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol?
3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol has a molecular weight of 301.23 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol is sourced from PubChem (CID 114230292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).